LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# GayBerne ellipsoids in LJ background fluid

units	     lj
atom_style   ellipsoid
dimension    2

lattice	     sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region	     box block 0 20 0 20 -0.5 0.5
create_box   2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
  1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 400 atoms
  Time spent = 0.000507116 secs

set	     group all type/fraction 2 0.1 95392
  45 settings made for type/fraction
set 	     type 1 mass 1.0
  355 settings made for mass
set 	     type 2 mass 1.5
  45 settings made for mass
set 	     type 1 shape 1 1 1
  355 settings made for shape
set 	     type 2 shape 3 1 1
  45 settings made for shape
set	     group all quat/random 18238
  400 settings made for quat/random

compute	     rot all temp/asphere
group	     spheroid type 1
355 atoms in group spheroid
variable     dof equal count(spheroid)+2
compute_modify rot extra/dof ${dof}
compute_modify rot extra/dof 357

velocity     all create 2.4 87287 loop geom

pair_style   gayberne 1.0 3.0 1.0 4.0
pair_coeff   1 1 3.0 1.0 1 1 1 1 1 1 2.5
pair_coeff   1 2 3.0 1.0 1 1 1 0 0 0
pair_coeff   2 2 1.0 1.0 1 1 0.2 0 0 0

neighbor     0.8 bin

thermo_style custom step c_rot epair etotal press vol
thermo	     100

timestep     0.002

compute	     q all property/atom quatw quati quatj quatk

#dump	     1 all custom 100 dump.ellipse.gayberne #	     id type x y z c_q[1] c_q[2] c_q[3] c_q[4]

#dump	     2 all image 100 image.*.jpg type type #	     zoom 1.6 center d 0.5 0.5 0.5
#dump_modify  2 pad 4 adiam 1 1.0 adiam 2 2.0

#dump	     3 all movie 100 movie.mpg type type #	     zoom 1.6 center d 0.5 0.5 0.5
#dump_modify  3 pad 4 adiam 1 1.0 adiam 2 2.0

fix	     1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 	       mtk no pchain 0 tchain 1
fix	     2 all enforce2d

compute_modify 1_temp extra/dof ${dof}
compute_modify 1_temp extra/dof 357

# equilibrate to shrink box around dilute system

run	     2000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 59 59 3
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair gayberne, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.752 | 4.752 | 4.752 Mbytes
Step c_rot E_pair TotEng Press Volume 
       0    2.2718861            0        2.394      0.04788        20000 
     100    1.7443419            0    1.8381003  0.035765442    20557.278 
     200    2.2768798            0    2.3992621  0.046544845    20618.928 
     300    1.8573086            0    1.9571389   0.04239709    18464.842 
     400    2.1707875 -0.00045989278    2.2870073  0.066725499    13701.839 
     500    1.9710982 -0.014545321    2.0486111   0.12205188    8490.5214 
     600    2.0818888  -0.21572832    1.8356955   0.22333255    4697.3035 
     700    2.1551458  -0.68175426    1.4003368   0.60385996     2541.157 
     800    1.8879651   -1.6357045   0.21794544    1.0826917    1444.4484 
     900    2.1993533   -3.0664068  -0.91036919    3.2142529    925.96691 
    1000    1.4285977   -4.3962037   -2.9651113    3.1830461    744.91324 
    1100     1.933074   -4.9398703   -3.0147256    1.4694937    715.30906 
    1200    2.0872875   -4.5711608   -2.4689861    1.4091154    757.68606 
    1300    1.8950043   -4.1568789   -2.2487345   0.19138859    846.69407 
    1400    2.1773467   -3.7905723   -1.6164698   0.55639059    930.77026 
    1500     1.934954   -3.5505876   -1.6187812    0.2572587    1020.2803 
    1600     2.083004   -3.2707357   -1.1794873   0.68661802    1088.5587 
    1700    1.9434093   -3.2434441   -1.3043926   0.72465776    1136.9866 
    1800    1.9731416   -3.2692426   -1.3364608   0.52887378    1162.1022 
    1900    2.0618126   -3.2264372    -1.162807   0.93455596    1155.8306 
    2000     1.894614   -3.3964158   -1.4932323   0.69021871    1125.7713 
Loop time of 0.950695 on 1 procs for 2000 steps with 400 atoms

Performance: 363523.513 tau/day, 2103.724 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.72638    | 0.72638    | 0.72638    |   0.0 | 76.40
Neigh   | 0.015026   | 0.015026   | 0.015026   |   0.0 |  1.58
Comm    | 0.015169   | 0.015169   | 0.015169   |   0.0 |  1.60
Output  | 0.0004487  | 0.0004487  | 0.0004487  |   0.0 |  0.05
Modify  | 0.18921    | 0.18921    | 0.18921    |   0.0 | 19.90
Other   |            | 0.004463   |            |       |  0.47

Nlocal:    400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    247 ave 247 max 247 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3021 ave 3021 max 3021 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3021
Ave neighs/atom = 7.5525
Neighbor list builds = 137
Dangerous builds = 80

# run dynamics on dense system

unfix	     1
fix	     1 all nve/asphere

run	     2000
Per MPI rank memory allocation (min/avg/max) = 4.763 | 4.763 | 4.763 Mbytes
Step c_rot E_pair TotEng Press Volume 
    2000     1.894614   -3.3964158   -1.4932323   0.69021871    1125.7713 
    2100    1.8880098   -3.3875135   -1.4857102   0.21017294    1125.7713 
    2200    1.9098636   -3.4103342   -1.5286928   0.58806422    1125.7713 
    2300    1.9069018   -3.4099451   -1.6100279   0.63472569    1125.7713 
    2400    1.9773111   -3.4856999   -1.5268537   0.68904663    1125.7713 
    2500    2.0027582   -3.5144592   -1.4900208   0.59925433    1125.7713 
    2600    1.9616623   -3.4744355   -1.5230915   0.26873349    1125.7713 
    2700    1.8601168   -3.3625754   -1.4872109   0.68399005    1125.7713 
    2800    1.8194253    -3.319084   -1.5148077   0.62537226    1125.7713 
    2900    1.8465082   -3.3451652   -1.5508026   0.60163613    1125.7713 
    3000    1.8894551   -3.3918005   -1.5180435   0.61243969    1125.7713 
    3100     1.866554   -3.3662479   -1.5275331   0.54334005    1125.7713 
    3200    1.8233715   -3.3204693   -1.5180055   0.82717864    1125.7713 
    3300    1.7945158   -3.2898507   -1.4976351   0.56745564    1125.7713 
    3400    1.8242025   -3.3242538   -1.5070312    1.0550995    1125.7713 
    3500     1.860405   -3.3595757   -1.5138968   0.56959347    1125.7713 
    3600      1.76951   -3.2635375   -1.5302852   0.47091998    1125.7713 
    3700    1.7874111   -3.2838743   -1.4858244   0.74507678    1125.7713 
    3800    1.8084002   -3.3081089   -1.5294313   0.63717641    1125.7713 
    3900    1.9201118   -3.4261733   -1.4874713    0.4111663    1125.7713 
    4000    1.9130445   -3.4170846     -1.49357   0.35783848    1125.7713 
Loop time of 1.05944 on 1 procs for 2000 steps with 400 atoms

Performance: 326208.857 tau/day, 1887.783 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.91753    | 0.91753    | 0.91753    |   0.0 | 86.60
Neigh   | 0.0072479  | 0.0072479  | 0.0072479  |   0.0 |  0.68
Comm    | 0.016155   | 0.016155   | 0.016155   |   0.0 |  1.52
Output  | 0.00042105 | 0.00042105 | 0.00042105 |   0.0 |  0.04
Modify  | 0.11222    | 0.11222    | 0.11222    |   0.0 | 10.59
Other   |            | 0.005868   |            |       |  0.55

Nlocal:    400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    243 ave 243 max 243 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3073 ave 3073 max 3073 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3073
Ave neighs/atom = 7.6825
Neighbor list builds = 46
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:02
